CID 146049285

2369899-45-4

Structural Information

Molecular Formula
C12H14INO2
SMILES
C1CC2=C(C=CC(=C2)I)N(C1)CCC(=O)O
InChI
InChI=1S/C12H14INO2/c13-10-3-4-11-9(8-10)2-1-6-14(11)7-5-12(15)16/h3-4,8H,1-2,5-7H2,(H,15,16)
InChIKey
KGPBFAGOOIIBLU-UHFFFAOYSA-N
Compound name
3-(6-iodo-3,4-dihydro-2H-quinolin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.00693 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.01421 154.6
[M+Na]+ 353.99615 154.0
[M-H]- 329.99965 148.7
[M+NH4]+ 349.04075 166.9
[M+K]+ 369.97009 156.6
[M+H-H2O]+ 314.00419 144.2
[M+HCOO]- 376.00513 166.9
[M+CH3COO]- 390.02078 195.9
[M+Na-2H]- 351.98160 147.3
[M]+ 331.00638 150.0
[M]- 331.00748 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.